Scikit Learn
zLanqing/codex-claude-academic-skills
Machine learning in Python with scikit-learn. An agent skill from zLanqing/codex-claude-academic-skills.
Entry point and controller for computational chemistry and materials workflows.
Install Comp Chem Workflow
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill comp-chem-workflow -a claude-codeProject install by default; add -g for ~/.claude/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist comp-chem-workflow --agent claude-codeProject scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .claude/skills && cp -r skills-src/procedures/comp-chem-workflow .claude/skills/comp-chem-workflow && rm -rf skills-srcUse ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.
Claude Code skills documentation · loads skills from .claude/skills/
Install the "comp-chem-workflow" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/comp-chem-workflow into .claude/skills/comp-chem-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "comp-chem-workflow", then confirm the skill loads.Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$skill-installer install https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/comp-chem-workflowType this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill comp-chem-workflow -a codexProject install goes to .agents/skills/; add -g for ~/.codex/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist comp-chem-workflow --agent codexProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .agents/skills && cp -r skills-src/procedures/comp-chem-workflow .agents/skills/comp-chem-workflow && rm -rf skills-srcUse ~/.agents/skills/ instead of .agents/skills for a personal install.
Codex skills documentation · loads skills from .agents/skills/
Install the "comp-chem-workflow" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/comp-chem-workflow into .agents/skills/comp-chem-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "comp-chem-workflow", then confirm the skill loads.Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill comp-chem-workflow -a cursorProject install goes to .agents/skills/; add -g for ~/.cursor/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist comp-chem-workflow --agent cursorProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/procedures/comp-chem-workflow .cursor/skills/comp-chem-workflow && rm -rf skills-srcUse ~/.cursor/skills/ instead of .cursor/skills for a personal install.
Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/
Install the "comp-chem-workflow" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/comp-chem-workflow into .cursor/skills/comp-chem-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "comp-chem-workflow", then confirm the skill loads.Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ gemini skills install https://github.com/JCLiuGroup/AI-Computational-Chemist.git --path procedures/comp-chem-workflow--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill comp-chem-workflow -a gemini-cliProject install goes to .agents/skills/; add -g for ~/.gemini/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist comp-chem-workflow --agent gemini-cliProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/procedures/comp-chem-workflow .gemini/skills/comp-chem-workflow && rm -rf skills-srcUse ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.
Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/
Install the "comp-chem-workflow" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/comp-chem-workflow into .gemini/skills/comp-chem-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "comp-chem-workflow", then confirm the skill loads.Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ gh skill install JCLiuGroup/AI-Computational-Chemist comp-chem-workflowInstalls for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill comp-chem-workflow -a github-copilotProject install goes to .agents/skills/; add -g for ~/.copilot/skills/.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .github/skills && cp -r skills-src/procedures/comp-chem-workflow .github/skills/comp-chem-workflow && rm -rf skills-srcUse ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.
GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/
Install the "comp-chem-workflow" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/comp-chem-workflow into .github/skills/comp-chem-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "comp-chem-workflow", then confirm the skill loads.GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill comp-chem-workflow -a opencodeOpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist comp-chem-workflow --agent opencodeProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/procedures/comp-chem-workflow .opencode/skills/comp-chem-workflow && rm -rf skills-srcUse ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.
OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/
Install the "comp-chem-workflow" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/procedures/comp-chem-workflow into .opencode/skills/comp-chem-workflow/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "comp-chem-workflow", then confirm the skill loads.OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
Facts
- Skill name
comp-chem-workflow- GitHub stars
- 145
- Used in
- 1 other repo
- Token cost
- ~1.4k tokens
- SKILL.md length
- 523 words
- Files
- 2 (incl. references)
- Skills in repo
- 21
- Repo updated
- First seen
- Licence
- Custom licence
At a glance
Entry point and controller for computational chemistry and materials workflows.
- The agent must design
- SKILL.md covers Entry decision, Core decisions before input…, Workflow and Validation and iteration, plus 3 more sections
- Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md
- Report multi-stage atomistic work - DFT
What it does
Comp Chem Workflow is an agent skill from JCLiuGroup/AI-Computational-Chemist. Entry point and controller for computational chemistry and materials workflows. Use when the agent must design, prepare, run, monitor, resume, validate, or report multi-stage atomistic work - DFT, quantum chemistry, MD, machine-learning potentials, phonons, HPC pipelines, benchmarks, reproductions, or literature/reviewer-derived calculations.
Its SKILL.md is about 1.4k tokens, which your agent loads only when the skill is triggered. The skill folder holds 2 other files, including reference files (for example `references/state-and-validation.md`).
It sits in Data & Analytics, covering Machine learning.
When your agent uses it
- The agent must design
- Report multi-stage atomistic work - DFT
- Quantum chemistry
- Machine-learning potentials
Example prompts
- “/comp-chem-workflow”
What it can do on your machine
Read from SKILL.md and the folder at commit e27b555. It shows what the files ask for, not the result of running them.
Tool permissions
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Runs code
No scripts in the folder and no shell commands in SKILL.md.
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md.
From URLs in SKILL.md, links to its own repository left out.
Credentials
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.
Context cost
Comp Chem Workflow loads about 1.4k tokens when it runs, and up to ~2.3k if it reads all its reference files. Until then it costs about 91 tokens; SKILL.md has 523 words of instructions outside code blocks.
Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.
Safety
Auto-check passed
The automated check found no risky patterns in SKILL.md.
Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); files beside SKILL.md are not scanned.
SKILL.md
Its licence (Custom licence) doesn't allow us to republish the file, so here is its outline and opening line. It has 523 words (~1,447 tokens).
“Use this skill first for nontrivial computational work. It owns the scientific lifecycle and cross-engine validation discipline. It does not own durable project state or execution permissions (research-orchestrator), engine input/output details (the relevant tool skill), scheduler operation (hpc-submit), or publication…”
- name
- comp-chem-workflow
Files
SKILL.md and 1 other file (references) in procedures/comp-chem-workflow of JCLiuGroup/AI-Computational-Chemist.
- SKILL.md
- references/state-and-validation.md
Open the folder on GitHubat commit e27b555
Used in 1 other repository
We found 1 copy of this SKILL.md (exact, near-identical or edited) in other folders, from 1 other GitHub owner. This page covers the copy in JCLiuGroup/AI-Computational-Chemist, which our catalogue first saw on October 7, 2026.
Compare with similar skills
Comp Chem Workflow next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.
| Skill | Stars | Used in | Tokens | Auto-check | Licence | Repo updated |
|---|---|---|---|---|---|---|
| Comp Chem Workflow this skillJCLiuGroup/AI-Computational-Chemist | 145 | 1 repos | ~1.4k | Automated safety check: Pass | Custom licence | |
| Scikit LearnzLanqing/codex-claude-academic-skills | 4.6k | 17 repos | ~3.9k | Automated safety check: Pass | BSD-3-Clause | |
| Senior Data ScientistRaidriar7170/hermes-skilleval | 125 | 6 repos | ~1.4k | Automated safety check: Pass | MIT | |
| Agentic Kaggle WorkflowFrankS-IntelLab/agentic-kaggle-skill | 188 | — | ~4k | Automated safety check: Pass | MIT | |
| Retention Analysisliangdabiao/claude-data-analysis-ultra-main | 290 | 1 repos | ~1.3k | Automated safety check: Notes | None | |
| Geomlitalo-goncalves/geoML | 109 | — | ~4.2k | Automated safety check: Pass | GPL-3.0 |
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Related
Categories
Questions about Comp Chem Workflow
What does Comp Chem Workflow do?
Entry point and controller for computational chemistry and materials workflows. Comp Chem Workflow is an agent skill from JCLiuGroup/AI-Computational-Chemist. Entry point and controller for computational chemistry and materials workflows.
When should I use Comp Chem Workflow?
Comp Chem Workflow fits situations like: the agent must design; report multi-stage atomistic work - DFT; quantum chemistry; machine-learning potentials.
How do I install Comp Chem Workflow in Claude Code?
Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill comp-chem-workflow -a claude-code`. Or copy the skill folder (procedures/comp-chem-workflow in JCLiuGroup/AI-Computational-Chemist) into .claude/skills/comp-chem-workflow in your project. Claude Code loads it when a task matches its description.
How do I install Comp Chem Workflow in Codex?
Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill comp-chem-workflow -a codex`. Or copy the skill folder (procedures/comp-chem-workflow in JCLiuGroup/AI-Computational-Chemist) into .agents/skills/comp-chem-workflow in your project. Codex loads it when a task matches its description.
Can I use Comp Chem Workflow in Cursor, Gemini CLI or GitHub Copilot?
Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill comp-chem-workflow -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/comp-chem-workflow, .gemini/skills/comp-chem-workflow, .github/skills/comp-chem-workflow and .opencode/skills/comp-chem-workflow in your project.
What does Comp Chem Workflow need to run?
SKILL.md names no scripts, command-line tools or credentials: Comp Chem Workflow is instructions for the agent only.
Does Comp Chem Workflow access the network?
SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. This is read from the text; nothing was executed.
Is Comp Chem Workflow safe to install?
Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. Review the folder before installing.
What licence does Comp Chem Workflow use?
Comp Chem Workflow has a licence file (the repository's licence) that doesn't match a standard licence. Read it on GitHub before reusing the skill.
How many tokens does Comp Chem Workflow use?
About 1.4k tokens (SKILL.md is roughly 5.8k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full. Its references folder adds about 812 tokens, read only when the agent opens those files.
What are the alternatives to Comp Chem Workflow?
Skills that share tags, products or a category with Comp Chem Workflow: Scikit Learn (zLanqing/codex-claude-academic-skills, 4.6k stars), Senior Data Scientist (Raidriar7170/hermes-skilleval, 125 stars), Agentic Kaggle Workflow (FrankS-IntelLab/agentic-kaggle-skill, 188 stars) and Retention Analysis (liangdabiao/claude-data-analysis-ultra-main, 290 stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.
Who maintains Comp Chem Workflow?
JCLiuGroup (a GitHub organization) maintains it in JCLiuGroup/AI-Computational-Chemist, which has 145 GitHub stars. The repository holds 21 skills in this directory. The repository was last updated on September 27, 2026.
Source: JCLiuGroup/AI-Computational-Chemist on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.